new BindingDB logo
myBDB logout

BDBM50396267 CHEMBL2172301

SMILES: CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12

InChI Key: InChIKey=IOVQGAQSMHUKLX-JAQLMMITSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50396267   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396267
PNG
(CHEMBL2172301)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(Cl)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.95,-11.71,;19.45,-11.39,;18.97,-9.93,;18.42,-12.54,;16.91,-12.22,;15.88,-13.37,;16.43,-10.76,;14.93,-10.44,;14.45,-8.98,;15.48,-7.84,;16.98,-8.14,;17.46,-9.61,;14.99,-6.38,;15.9,-5.12,;17.44,-5.11,;18.2,-3.77,;17.42,-2.44,;19.74,-3.76,;20.49,-2.42,;22.03,-2.41,;22.79,-1.07,;22.81,-3.74,;22.05,-5.08,;22.83,-6.41,;20.51,-5.09,;14.98,-3.87,;13.51,-4.36,;12.17,-3.59,;10.84,-4.36,;10.84,-5.91,;9.51,-6.67,;8.18,-5.9,;8.18,-4.36,;6.86,-3.59,;5.52,-4.36,;5.52,-5.9,;6.85,-6.68,;4.18,-3.58,;3.41,-2.24,;4.95,-2.23,;2.85,-4.34,;12.18,-6.68,;13.52,-5.91,)|
Show InChI InChI=1S/C33H43ClFN5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair